Structure Database (LMSD)

Common Name
Aldosterone hemiacetal
Systematic Name
18xi,21-dihydroxy-11β,18-epoxypregn-4-ene-3,20-dione
Synonyms
  • 18,11-hemiacetal of 11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al
LM ID
LMST02030145
Status
Active
Exact Mass
Calculate m/z
360.193675
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
QUQBHBRVKLEOEI-UBWIUKTRSA-N
InChi (Click to copy)
InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19?,20-,21+/m0/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H]1OC(O)[C@]3([C@@H](C(=O)CO)CC[C@@]23[H])C1)[H]

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 346.09
Topological Polar Surface Area 85.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.86
Molar Refractivity 94.40

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Created at
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Updated at
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